tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate

C32H35BrF6N4O2 — CID 87151963

IUPACtert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
SMILESCCC1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H35BrF6N4O2/c1-5-25-15-26(16-27(13-20-9-7-6-8-10-20)43(25)29(44)45-30(2,3)4)42(28-40-17-24(33)18-41-28)19-21-11-22(31(34,35)36)14-23(12-21)32(37,38)39/h6-12,14,17-18,25-27H,5,13,15-16,19H2,1-4H3/t25?,26-,27-/m1/s1
InChIKeyQHINIWYTBTXSOX-NODVFIEMSA-N
MW701.55 g/mol
LogP9.07
Rot. Bonds7

About tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate

tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate (PubChem CID 87151963) has the molecular formula C32H35BrF6N4O2 and a molecular weight of 701.55 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
PubChem CID87151963
Molecular FormulaC32H35BrF6N4O2
Molecular Weight701.55 g/mol
Exact Mass700.18
IUPAC Nametert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
SMILESCCC1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H35BrF6N4O2/c1-5-25-15-26(16-27(13-20-9-7-6-8-10-20)43(25)29(44)45-30(2,3)4)42(28-40-17-24(33)18-41-28)19-21-11-22(31(34,35)36)14-23(12-21)32(37,38)39/h6-12,14,17-18,25-27H,5,13,15-16,19H2,1-4H3/t25?,26-,27-/m1/s1
InChIKeyQHINIWYTBTXSOX-NODVFIEMSA-N
XLogP9.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.55
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate (CID 87151963) is tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate is CCC1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
The InChIKey is QHINIWYTBTXSOX-NODVFIEMSA-N. The full InChI is InChI=1S/C32H35BrF6N4O2/c1-5-25-15-26(16-27(13-20-9-7-6-8-10-20)43(25)29(44)45-30(2,3)4)42(28-40-17-24(33)18-41-28)19-21-11-22(31(34,35)36)14-23(12-21)32(37,38)39/h6-12,14,17-18,25-27H,5,13,15-16,19H2,1-4H3/t25?,26-,27-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate has a molecular weight of 701.55 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 87151963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).